Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/6-311G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Cl |
-0.029 |
|
|
|
2 |
C |
0.170 |
|
|
|
3 |
O |
-0.142 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-0.349 |
0.021 |
0.000 |
0.350 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-24.554 |
-0.790 |
0.000 |
y |
-0.790 |
-23.328 |
0.000 |
z |
0.000 |
0.000 |
-22.671 |
|
Traceless |
| x | y | z |
x |
-1.555 |
-0.790 |
0.000 |
y |
-0.790 |
0.285 |
0.000 |
z |
0.000 |
0.000 |
1.270 |
|
Polar |
3z2-r2 | 2.540 |
x2-y2 | -1.226 |
xy | -0.790 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
2.929 |
1.352 |
0.000 |
y |
1.352 |
5.095 |
0.000 |
z |
0.000 |
0.000 |
1.754 |
<r2> (average value of r
2) Å
2
<r2> |
58.985 |
(<r2>)1/2 |
7.680 |